Configuration AMCESS - ASE (Quantum Express, NWChem)

e-florez / amcess

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Configuration AMCESS - ASE (Quantum Express, NWChem) #19

Open AndyDanian opened 1 month ago

AndyDanian commented 1 month ago

Add ASE package into the AMCESS.

Quantum express and NWChem were selected how electronic structure program by default. These programs will be driver by the respective wrappers in ASE.